element(s): ['Li'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0652442', '7.313745', '0.77781729'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.77781729]] spacegroup = 166 cell = [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]] ========================================= Step Time Energy fmax BFGS: 0 11:01:38 -14.714455 0.030915 BFGS: 1 11:01:38 -14.714481 0.030692 BFGS: 2 11:01:38 -14.716121 0.005909 BFGS: 3 11:01:38 -14.716146 0.002588 BFGS: 4 11:01:39 -14.716147 0.002493 BFGS: 5 11:01:39 -14.716148 0.002151 BFGS: 6 11:01:39 -14.716151 0.002309 BFGS: 7 11:01:40 -14.716157 0.002152 BFGS: 8 11:01:40 -14.716164 0.001386 BFGS: 9 11:01:40 -14.716168 0.000620 BFGS: 10 11:01:40 -14.716168 0.000170 BFGS: 11 11:01:40 -14.716168 0.000016 BFGS: 12 11:01:41 -14.716168 0.000015 BFGS: 13 11:01:41 -14.716168 0.000015 BFGS: 14 11:01:41 -14.716168 0.000014 BFGS: 15 11:01:41 -14.716168 0.000011 BFGS: 16 11:01:42 -14.716168 0.000007 BFGS: 17 11:01:42 -14.716168 0.000004 BFGS: 18 11:01:42 -14.716168 0.000001 BFGS: 19 11:01:42 -14.716168 0.000000 BFGS: 20 11:01:43 -14.716168 0.000000 BFGS: 21 11:01:43 -14.716168 0.000000 Minimization converged after 21 steps. Maximum force component: 2.7736842680142526e-10 eV/Angstrom Maximum stress component: 3.102172872133534e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.13581319e-34 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.12690939e-16 5.80597747e-31 7.77814417e-01] [3.21900509e-17 1.88520783e-31 2.22185583e-01] [6.66666667e-01 3.33333333e-01 1.11147750e-01] [6.66666667e-01 3.33333333e-01 5.55518916e-01] [3.33333333e-01 6.66666667e-01 4.44481084e-01] [3.33333333e-01 6.66666667e-01 8.88852250e-01]] cellpar = Cell([[3.0765091224944228, 2.983587586831956e-17, -1.6646968888749013e-17], [-1.5382545612472118, 2.664335055054741, 1.6759025699489784e-17], [-5.673478234696902e-16, 7.116144532198209e-17, 22.584398472767074]]) forces = [[ 1.21408018e-49 -1.52279954e-50 -4.83288548e-33] [-3.88505658e-49 4.87295852e-50 1.54652335e-32] [ 9.71264144e-50 -1.21823963e-50 -3.86630838e-33] [ 6.96783444e-27 -8.73963420e-28 -2.77368427e-10] [-6.96783734e-27 8.73962964e-28 2.77368427e-10] [ 6.96783457e-27 -8.73965701e-28 -2.77368427e-10] [-6.96783602e-27 8.73962508e-28 2.77368427e-10] [ 6.96783813e-27 -8.73965245e-28 -2.77368427e-10] [-6.96783602e-27 8.73965245e-28 2.77368427e-10]] stress = [-3.10217287e-11 -3.10217287e-11 5.56773295e-12 2.98805389e-27 -5.78586836e-27 -1.65183687e-26] energy per atom = -1.6351298257547113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0